ORIGINAL RESEARCH
published: 11 June 2021
Edited by:
Shiqian Hu,
Yunnan University, China
Reviewed by:
Dengke Ma,
Nanjing Normal University, China
Zhibin Gao,
Xi’an Jiaotong University, China
Jie Chen,
Tongji University, China
*Correspondence:
Guofeng Xie
gfxie@xtu.edu.cn
Specialty section:
This article was submitted to
Thermal and Mass Transport,
a section of the journal
Frontiers in Mechanical Engineering
Received: 29 April 2021
Accepted: 21 May 2021
Published: 11 June 2021
Citation:
Fan L, Yang H and Xie G (2021)
Thermoelectric Properties of Arsenic
Triphosphide (AsP3) Monolayer:
A First-Principles Study.
Front. Mech. Eng 7:702079.
doi: 10.3389/fmech.2021.702079
Frontiers in Mechanical Engineering | www.frontiersin.org
doi: 10.3389/fmech.2021.702079
Thermoelectric Properties of Arsenic
Triphosphide (AsP3) Monolayer:
A First-Principles Study
Liangshuang Fan 1, Hengyu Yang 2,3 and Guofeng Xie 2,3*
1
School of Physics and Optoelectronics, Xiangtan University, Xiangtan, China, 2School of Materials Science and Engineering,
Hunan University of Science and Technology, Xiangtan, China, 3Hunan Provincial Key Laboratory of Advanced Materials for New
Energy Storage and Conversion, Xiangtan, China
Recently, monolayer of triphosphides (e.g., InP3, SnP3, and GaP3) attracts much attention
due to their good thermoelectric performance. Herein, we predict a novel triphosphide
monolayer AsP3 and comprehensively investigate its thermoelectric properties by
combining first-principles calculations and semiclassical Boltzmann transport theory.
The results show that AsP3 monolayer has an ultralow thermal conductivity of 0.36
and 0.55 Wm K−1 at room temperature along the armchair and zigzag direction.
Surprisingly, its maximum Seebeck coefficient in the p-type doping reaches
2,860 µVK−1. Because of the ultralow thermal conductivity and ultrahigh Seebeck
coefficient, the thermoelectric performance of AsP3 monolayer is excellent, and the
maximum ZT of p-type can reach 3.36 at 500 K along the armchair direction, which is
much higher than that of corresponding bulk AsP3 at the same temperature. Our work
indicates that the AsP3 monolayer is the promising candidate in TE applications and will
also stimulate experimental scientists’ interest in the preparation, characterization, and
thermoelectric performance tuning.
Keywords: Seebeck coefficient, thermal conductivity, thermoelectric, first-principle calculations, transport
INTRODUCTION
Thermoelectric (TE) materials are regarded as potential candidates to alleviate the energy and
environment crisis by recycling waste heat (Elsheikh et al., 2014; Champier, 2017; Gao et al., 2016).
However, TE technology is currently facing two crucial issues: high production cost and low
conversion efficiency (El Chaar et al., 2011). For the conversion efficiency of a TE material, it is
characterized by the dimensionless figure of merit ZT  S2σT/κ (Ding et al., 2016; Gandi and
Schwingenschlögl, 2014), where S is the Seebeck coefficient, σ is the electronic conductivity, T is the
absolute temperature, and κ is the thermal conductivity, respectively. Over the past few decades, great
progress has been achieved in enhancing the ZT values through certain strategies (Ouyang et al.,
2019; Gayner and Kar, 2016), such as nanostructuring, quantum confinement, and the “phonon-
glass electron-crystal” (Zhang et al., 2020; Hicks and Dresselhaus, 1993a; Hicks and Dresselhaus,
1993b). Therefore, searching “electronic crystal-phonon glass” thermoelectric materials has great
significance (Jiang et al., 2019). Due to the development of nanotechnology, new thermoelectric
materials are constantly being discovered in recent years. Phosphorene sheds light on two-
dimensional (2D) layered materials in TE applications (Fei et al., 2014). However, the chemical
degradation upon exposure to ambient conditions seriously limits its practical application (Wood
et al., 2014). Scientists make great effort to find novel materials with puckered layered structure
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Fan et al.
similar to phosphorene, which can not only retain the excellent
electronic properties of phosphorene, but also overcome the
chemical instability. Very recently, 2D triphosphides which
include a combination of phosphorus and selective elements
from Group III, IV, and V attract much attention because of
their outstanding thermoelectric performance. For example,
Ouyang et al. (2018) predicted the ZT value up to 2.06 along
the armchair direction of InP3 monolayer at room temperature.
Zhu et al. (2019) indicated that the ZT value of monolayer SnP3
was 3.46 along the armchair direction at 500 K. Single-layer SbP3
(Sun et al., 2020) and GeP3 (Jing et al., 2017) are also predicted as
good TE materials.
In this work, utilizing first-principles calculations and the
Boltzmann transport equation, we explore stability, phonon/
electron, and TE properties of the AsP3 monolayer. Our
calculated results show that the AsP3 monolayer exhibits
ultrahigh Seebeck coefficient and ultralow thermal
conductivity, and the maximum ZT of p-type AsP3 monolayer
can reach 3.36 at 500 K along the armchair direction. This work
reveals that AsP3 is a promising candidate for TE applications.
METHODS
The TE properties of single-layer AsP3 are calculated using the
first-principles and density functional theory (DFT) as performed
in the Vienna ab initio simulation package (VASP) (Blöchl,
1994). We set up a vacuum layer with a thickness of 20 Å
along the z-direction and use the vdW-DF2 method to correct
interaction force between the layers (Klimeš et al., 2009). The
generalized gradient approximation (GGA) and the
Perdew−Burke−Ernzerhof (PBE) are adopted for processing
the exchange-correlation functional (Perdew et al., 1996;
Kresse and Furthmüller, 1996). A plane wave basis with a
cutoff energy of 500 eV and a 6 × 6 × 1-k-mesh are used for
the structural relaxation of the Brillouin zone (BZ). The
convergence criterion for complete relaxation of all geometric
structures is that the total energy change is <10−7 eVÅ−1 and the
residual force is <0.01 eVÅ−1.
The Boltzmann transport theory and rigid band
approximation are used to evaluate the electronic transport
FIGURE 1 | (A) Top view of atomic structure, (B) corresponding first Brillouin zone path, and (C) electronic local function for monolayer AsP3.
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Thermoelectric Properties of AsP3 Monolayer
properties, which are carried out in the BoltzTrap software
with a dense k-mesh 40 × 40 × 1 (Madsen and Singh, 2006).
This method has achieved good agreement between theoretical
calculations and experiments for many TE materials (Bilc et al.,
2006; Xu et al., 2010; Parker and Singh, 2010). For the phonon
transport properties, it can be obtained by solving the Boltzmann
transport equation in the ShengBTE packages with 50 × 50 ×
1 k-points (Li et al., 2014). The phonon dispersions and the
harmonic second-order interaction force constants (2nd IFCs)
are calculated by using VASP and PHONOPY software (Togo
and Tanaka, 2015), in which the 3 × 3 × 1 k-mesh within 4 × 4 × 1
supercell is adopted. The third-order IFCs (3rd IFCs) is obtained
by using the 3 × 3 × 1 supercell with the finite-difference method
(Li et al., 2012), which considers the interaction including the
seventh nearest neighbor atoms.
RESULTS AND DISCUSSION
Atomic and Electronic Structures
Based on calculations of the first-principles, the AsP3 monolayer
exhibits a hexagonal honeycomb configuration with space group
P3m1 (No. 164), as shown in Figures 1A–C. A unit cell for AsP3
monolayer is constituted by two As and six P atoms, and the
optimized lattice constants a  6.62 Å. More calculated
parameters are summarized in Table 1. Interestingly, the AsP3
monolayer has an obvious anisotropic structure, thus we will
explore its TE performance in the armchair and zigzag direction.
We study the electrical band structures as well as the
corresponding density of states (DOS) of AsP3 monolayer, as
presented in Figure 2A. We find that the AsP3 monolayer is an
indirect bandgap semiconductor, its valence band maximum
(VBM) is locating at the Γ point, whereas the conduction
band minimum (CBM) is located between the Γ and M
points. The accurate bandgap of 2.28 eV is obtained by using
the Herd–Scuseria–Emzerhof hybrid functional (HSE06) (Heyd
et al., 2003). In the vicinity of Fermi level, the two highest valence
bands (VBs) exhibit overlap at the Γ point, which benefits their
electrical transport characteristics (Ding et al., 2018). The DOS
further demonstrates that the edges of the VB and CB are mainly
coming from the P atoms, which can also be observed in
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Fan et al. Thermoelectric Properties of AsP3 Monolayer

TABLE 1 | Calculated lattice constants (la), bond lengths of P–P (lP–P) and X–P TABLE 2 | Calculated elastic modulus C2D (J m−2), DP constant El (eV), effective
(lX–P), and bandgap based on PBE and HSE06. mass m* (me), carrier mobility μ (cm−2 V−1 s−1), and relaxation time τ (ps) for
electron and hole in AsP3 monolayer at 300 K.
Type la (Å) lP-P (Å) lX-P (Å) PBE (eV) HSE06 (eV)
Direction Type C2D El m* μ τ
AsP3 6.62 2.24 2.38 1.57 2.28
Armchair Hole 57.93 2.38 0.11 366.37 0.13
Electron 57.93 2.89 1.11 75.09 0.05
Zigzag Hole 57.91 1.78 0.85 337.33 0.16
Figure 2B, where the partial charge density provides that the Electron 57.91 3.83 0.56 167.96 0.05
charge is mainly concentrated near P atoms. Meantime, a peak
shape of DOS is acquired in monolayer AsP3, which is regarded as
the electronic transmission characteristic of high TE performance
(Peng et al., 2014). down (Singh, 2007; Parker and Singh, 2011). Positive and
negative μ correspond to the n-type and p-type doping. Here,
Electrical Transport Properties the S, σ, and PF concerning chemical potential μ can be computed
Based on the deformation potential (DP) theory (Bardeen and by employing the Fermi–Dirac distribution function fμ (Parker
Shockley, 1950), the carrier mobility of AsP3 monolayer can be and Singh, 2011) as:
calculated by the formula:
1 zfμ (T, ε)
2eZ3 C2D σ αβ
T, μ   (ε) − dε, (2)
μ2D  , (1) V αβ dε
3κB T|mp |2 El2
1 zfμ (T, ε)
Sαβ
T, μ   (ε)
ε − μ − dε, (3)
where m*, κB, El, and C2D are the effective mass, the Boltzmann eTVσ αβ
T, μ αβ dε
constant, the DP constant, and the 2D elastic constants,
respectively. These parameters and the relaxation time where V is the volume of the primitive cell, and the transport
(τ  μmp/e) are given in Table 2. One can see clearly that the distribution function (ε) is written as follows:
hole mobility is significantly higher than the electron mobility. αβ

Besides, the flatter conduction bands provide a greater effective e2 δ ε − εi,q

(ε)  τvα
i, qvβ
i, q , (4)

mass m* of electron doping, which demonstrates a larger Seebeck
coefficient S because it is proportional to m* (Gao et al., 2018).
We obtain the electrical transport properties of AsP3
monolayer via calculating the semiclassical Boltzmann
transport equation (May et al., 2009), involving Seebeck
coefficient S, electrical conductivity σ, electrical thermal
conductivity κe, and power factor (PF), which are important
parameters for evaluating the TE properties. The rigid band
approximation theory is adopted to simulate the influence of
doping on electron transport. It is assumed that the band
structure of the n-type and p-type systems does not change in
shape under light doping, whereas the Fermi level moves up and
αβ
N0 i,q dε
where N0 is the number of q points sampling, τ is the electronic
relaxation time, and ] is electronic velocity.
Figures 3A,B are the Seebeck coefficient S of AsP3 monolayer
as a function of µ. The downward trend of the S with the
temperature gradually slows down as the temperature
increases. Surprisingly, the AsP3 monolayer shows ultrahigh S
compared to other triphosphates with high TE performance (InP3
(Ouyang et al., 2018), SnP3 (Zhu et al., 2019), and CaP3 (Zhu
et al., 2020a)). At room temperature, the S of AsP3 monolayer
reaches 2,860 µVK−1 along the zigzag direction and 2,800 µVK−1

FIGURE 2 | (A) Calculated orbital-resolved band structures and corresponding DOS of AsP3 monolayer. The contribution from As (red) and p (purple) atoms weight
the colors of band structures. (B) The partial charge densities of DOS.

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Fan et al.
FIGURE 3 | (A)–(H) Seebeck coefficients, electrical conductivity,
electrical thermal conductivity, and power factor vs. chemical potential µ at
different temperatures (300, 400, and 500 K).
along the armchair direction. The double degeneracy of the
valence band at the Γ point and the steep electronic density of
states near the Fermi level effectively increase the S.
The electrical conductivity σ vs. μ is shown in Figures 3C,D. It
is found that the p-type σ is visibly larger than that of the n-type
for AsP3 monolayer, due to the higher mobility and relaxation
FIGURE 4 | (A) Phonon spectra and phonon density of states (PhDOS) for AsP3, (B) the corresponding vibrational modes of the acoustic phonon branches (ZA,
TA, and LA), and the lowest optical branch (Opt1) near and at the Γ point.
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Thermoelectric Properties of AsP3 Monolayer
time of hole. Since electrons submit the Fermi–Dirac distribution,
the gradient of σ around VBM and CBM tends to be flat with
increasing temperature. According to the Wiedemann–Franz law,
the κe is proportional to the σ: κe  LσT, where L is the Lorenz
number (L  π 2 κ2B /3e2 ) (Jonson and Mahan, 1980). As shown in
Figures 3E,F, the κe of the AsP3 monolayer increases with rising
temperature. The influence of p-type doping on the κe is greater
than that of n-type doping, which is related to its larger p-type σ.
Based on the obtained S and σ, we calculate the PF as shown in
Figures 3G,H. Similar to σ, the PF of p-type AsP3 monolayer is
significantly higher than that of n-type, which means that it is a
potential p-type TE material.
Phonon Transport Properties
The phonon spectrum and projected density of state (PhDOS)
of the AsP3 monolayer are illustrated in Figure 4A. No virtual
phonon modes are observed in phonon dispersion, which
indicates that the AsP3 monolayer is dynamically stable.
The phonon spectrum of AsP3 contains three phonon
branches (ZA, TA, and LA) and twenty-one optical
branches. The low-frequency optical branch and the
acoustic branch of the AsP3 monolayer are softened and
overlapped, leading to the strong acoustic–optic interaction
(Gao et al., 2018). Besides, the flat-frequency band over the
entire frequency range can lead to smaller phonon group
velocity (Ma et al., 2016; Ma et al., 2018). It can be seen
from the corresponding PhDOS that the phonon mode mainly
contains As atoms in the low-frequency region (below 3 THz),
while the high-frequency region (over 12 THz) is contributed
by the P atom.
Figure 4B depicts the corresponding vibration modes near the
Γ point of the acoustic branch (ZA, TA, and LA) and the lowest
optical branch (Opt1) to display the characteristics of the phonon
mode more intuitively. It can be seen that the vibration of the
three-phonon branch occurs along the in-plane (TA and LA) or
outside the plane (ZA), which is a property of natural vibration.
Interestingly, it is observed that As atoms of the Opt1 branch have
in-plane opposite motions relative to their adjacent As atoms,
while P atoms have in-plane antiphase motions. This
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Fan et al. Thermoelectric Properties of AsP3 Monolayer

FIGURE 5 | Lattice thermal conductivity of AsP3 as a function of temperature (A) and frequency (B). The insets of (A) is lattice thermal conductivity as a function
of T−1.

FIGURE 6 | (A) Phonon group velocity, (B) Grüneisen parameters, (C) phonon relaxation time, and (D) three-phonon scattering phase space as a function of
frequency for AsP3, respectively.

phenomenon can significantly block heat transport, thereby
reducing the thermal conductivity of the lattice (Ding et al., 2015).
Based on the 2nd and 3rd IFCs, the κl is calculated by the self-
consistent iterative method. The calculation formula of κl is as
follows:
κl,αβ  CV
q, λvα
q, λvβ
q, λτ q,λ ,
q,λ
where CV, ], and τ qλ are phonon model specific heat, group
velocity, and relaxation time, respectively. As shown in
Figure 5A, we plot the κl of AsP3 monolayer vs.
temperature. The inherent κl is obviously proportional to 1/
T, which is attributed to the inherent enhancement of
phonon–phonon scattering (Liu et al., 2018). Excitingly, the
AsP3 monolayer shows ultralow thermal conductivity. At
room temperature, κl along the armchair direction
(0.36 Wm−1 K−1) is lower than that along the zigzag
(5)
direction (0.55 Wm−1 K−1). We explore the relationship
between κl and frequency to describe the contribution of
different phonons. Figure 5B shows that acoustic branches
(below 2 THz) along armchair (zigzag) direction contribute
about 75% (86%) to κl.

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Fan et al.
FIGURE 7 | ZT as a function of the chemical potential (A) and carrier concentration (B) of the AsP3 monolayer.
The phonon group velocity is an important coefficient to
evaluate the heat transferability, which can be obtained by the
following equation:
dω
q
v . (6)
dq
The corresponding group velocity of AsP3 monolayer is
plotted in Figure 6A. We can see that the group velocity in
the low-frequency area is distinctly larger than that of the high-
frequency area. It exhibits a smaller average group velocity about
1.91 km s−1, which is related to the flat phonon dispersions and
low cutoff frequency.
To determine the other origin of ultralow κl of AsP3
monolayer, we calculate the Grüneisen parameter γ, which can
be used to describe the anharmonic interaction of crystals. It can
be described by the following equation:
V zωλ
q
cλ
q  − . (7)
ωλ
q zV
Generally, the larger |c| represents the stronger anharmonicity
and the lower κl. As presented in Figure 6B, one can see a larger
|c| in the low-frequency region, and the average of |c| is about
16.17, indicating the existence of strong phonon–phonon
scattering.
Figure 6C is the phonon relaxation time vs. frequency of AP3
monolayer. At 300 K, our calculated phonon relaxation time of
AsP3 monolayer (4.3 ps) can be compared with the single-layer
KAgS (4.05 ps) (Zhu et al., 2020b), which is an important factor
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Thermoelectric Properties of AsP3 Monolayer
for the low κl of AsP3 monolayer. The three-phonon scattering
phase space (P3) is the available space for the three-phonon
scattering process (Li and Mingo, 2015), which can further
analyze the source of lower κl. As shown in Figure 6D, the
AsP3 monolayer possesses a larger P3 over the entire frequency
region, which allows stronger phonon–phonon scattering and
weaker heat transport.
Thermoelectric Figure of Merit
Combining the electrical transport coefficients and thermal
conductivity, we can estimate the ZT values of AsP3, as
displayed in Figure 7. The p-type doped AsP3 monolayer
exhibits a higher ZT than the n-type one, which is caused by
larger PF of p-type. The maximum ZT values of p-type doped
AsP3 monolayer at 500 K can reach 3.36 and 2.92 along the
armchair and zigzag direction, while corresponding ZT values at
300 K is 2.22 and 1.84, much higher than that of bulk AsP3
(∼0.5 at 300 K) (Duan et al., 2019), which is mainly caused by the
larger S and lower κl of AsP3 single-layered structure by
dimensionality reduction. The maximum ZT value of AsP3
monolayer at 500 K is comparable with other 2D
triphosphides, such as n-type doped InP3 (ZT  3.23)
(Ouyang et al., 2018), p-type doped SnP3 (ZT  3.46) (Zhu
et al., 2019), and p-type doped SbP3 (ZT  3.5) (Sun et al.,
2020). Besides, the maximum ZT values can be achieved when the
carrier concentration is between 1 × 1010 and 1011 cm−2.
Generally speaking, if the ZT value is close to 3, it is deemed a
good TE material (Harman et al., 2002), therefore AsP3
monolayer can be a potential candidate for TE applications.
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CONCLUSION
In conclusion, we investigate the TE performance of AsP3
monolayer by a highly precise first-principles method. The
calculated results show that AsP3 monolayer is an indirect
bandgap semiconductor with a bandgap of 2.28 eV. It also
possesses excellent Seebeck coefficients and electrical
conductivity. Due to its lower values of phonon velocities
(1.91 km s−1), larger Grüneisen parameters |c| (16.17), as well
as shorter phonon relaxation time (4.30 ps), AsP3 monolayer
exhibits ultralow κl 0.36 Wm−1 K−1 (0.55 Wm−1 K−1) at room
temperature in the armchair (zigzag) direction. At 500 K, the
maximum ZT of the AsP3 monolayer can reach up to 3.36
(armchair direction) and 3.08 (zigzag direction) by the optimal
p-type doping. These results prove the huge advantages of AsP3
single-layer film in high-efficiency conversion of heat energy.
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Thermoelectric Properties of AsP3 Monolayer
DATA AVAILABILITY STATEMENT
The raw data supporting the conclusions of this article will be
made available by the authors, without undue reservation.
AUTHOR CONTRIBUTIONS
GX established the theoretical models and supervised the project,
and LF and HY performed the calculations and data analysis.
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This work was financially supported by National Natural Science
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Conflict of Interest: The authors declare that the research was conducted in the
absence of any commercial or financial relationships that could be construed as a
potential conflict of interest.
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